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NCID-ZINC01590082

MMsINC code: MMs02245136

Type: Ionized
Formula: C₂₆H₃₂N₃+

SMILES:

[NH+](CCC\N=C(/Nc1ccc(cc1)C)\C(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C26H31N3/c1-21-15-17-24(18-16-21)28-26(27-19-10-20-29(2)3)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-18,25H,10,19-20H2,1-3H3,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4095 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.563 g/mol	logS: -5.70276	SlogP: 4.17212	Reactive groups: 0

Topological Properties
Globularity: 0.154212	Sterimol/B1: 2.31672	Sterimol/B2: 4.44278	Sterimol/B3: 4.85135
Sterimol/B4: 11.4649	Sterimol/L: 15.6121

Surface and Volume Properties
Accessible surface: 705.563	Positive charged surface: 500.345	Negative charged surface: 205.218	Volume: 430.5
Hydrophobic surface: 649.241	Hydrophilic surface: 56.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02245134
NCID-ZINC01590082